Role of water in proton-coupled electron transfer between tyrosine and cysteine in ribonucleotide reductase

325. J. Zhong, C. R. Reinhardt, and S. Hammes-Schiffer, “Role of water in proton-coupled electron transfer between tyrosine and cysteine in ribonucleotide reductase,” J. Am. Chem. Soc. 144, 7208-7214 (2022). DOI: 10.1021/jacs.1c13455

Theoretical modeling of electrochemical proton-coupled electron transfer

323. R. E. Warburton, A. V. Soudackov, and S. Hammes-Schiffer, “Theoretical modeling of electrochemical proton-coupled electron transfer,” Chem. Rev. (ASAP). DOI: 10.1021/acs.chemrev.1c00929

Solvated nuclear-electronic orbital structure and dynamics

320. A. Wildman, Z. Tao, L. Zhao, S. Hammes-Schiffer, and X. Li, “Solvated nuclear-electronic orbital structure and dynamics,” J. Chem. Theory Comp. 18, 1340-1346 (2022). DOI: 10.1021/acs.jctc.1c01285

Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths

319. Q. Yu, P. E. Schneider, and S. Hammes-Schiffer, “Analytical gradients for nuclear-electronic orbital multistate density functional theory: Geometry optimizations and reaction paths,” J. Chem. Phys. 156, 114115 (2022). DOI: 10.1063/5.0085344

Understanding hydrogen atom and hydride transfer processes during electrochemical alcohol and aldehyde oxidation

317. M. T. Bender, R. Warburton, S. Hammes-Schiffer, and K.-S. Choi, “Understanding hydrogen atom and hydride transfer processes during electrochemical alcohol and aldehyde oxidation,” ACS Catal. 11, 15110-15124 (2021).DOI: 10.1021/acscatal.1c04163

Direct dynamics with nuclear-electronic orbital density functional theory

316. Z. Tao, Q. Yu, S. Roy, and S. Hammes-Schiffer, “Direct dynamics with nuclear-electronic orbital density functional theory,” Acc. Chem. Res. 54, 4131-4141 (2021). DOI: 10.1021/acs.accounts.1c00516

Simulation of the chiral sum frequency generation response of supramolecular structures requires vibrational couplings

315. D. Konstantinovsky, E. A. Perets, E. C. Y. Yan, and S. Hammes-Schiffer, “Simulation of the chiral sum frequency generation response of supramolecular structures requires vibrational couplings,” J. Phys. Chem. B 125, 12072-12081 (2021). DOI: 10.1021/acs.jpcb.1c06360

Investigation of the pKa of the nucleophilic O2′ of the hairpin ribozyme

314.  A. J. Veenis, P. Li, A. V. Soudackov, S. Hammes-Schiffer, and P. C. Bevilacqua, “Investigation of the pKa of the nucleophilic O2′ of the hairpin ribozyme,” J. Phys. Chem. B 125, 11869-11883 (2021). DOI: 10.1021/acs.jpcb.1c06546

Artificial neural networks as propagators in quantum dynamics

313. M. Secor, A. V. Soudackov, and S. Hammes-Schiffer, “Artificial neural networks as propagators in quantum dynamics,” J. Phys. Chem. Lett. 12, 10654-10662 (2021). DOI: 10.1021/acs.jpclett.1c03117

 

Multi PCET in symmetrically substituted benzimidazoles

312. E. Odella, M. Secor, M. Elliot, T. L. Groy, T. A. Moore, S. Hammes-Schiffer, and A. L. Moore, “Multi PCET in symmetrically substituted benzimidazoles,” Chem. Sci. 12, 12667-12675 (2021). DOI: 10.1039/D1SC03782J